2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid

C28H36N4O3 — CID 134217170

IUPAC2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CCOCCN(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C(C)C)CC(=O)O
InChIInChI=1S/C28H36N4O3/c1-21(2)31(20-26(33)34)15-17-35-18-16-32(22(3)4)25-19-29-27(23-11-7-5-8-12-23)28(30-25)24-13-9-6-10-14-24/h5-14,19,21-22H,15-18,20H2,1-4H3,(H,33,34)
InChIKeyMSCRXPSOMLBKDZ-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.84
Rot. Bonds13

About 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid

2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid (PubChem CID 134217170) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid
PubChem CID134217170
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CCOCCN(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C(C)C)CC(=O)O
InChIInChI=1S/C28H36N4O3/c1-21(2)31(20-26(33)34)15-17-35-18-16-32(22(3)4)25-19-29-27(23-11-7-5-8-12-23)28(30-25)24-13-9-6-10-14-24/h5-14,19,21-22H,15-18,20H2,1-4H3,(H,33,34)
InChIKeyMSCRXPSOMLBKDZ-UHFFFAOYSA-N
XLogP4.84
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid (CID 134217170) is 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid is CC(C)N(CCOCCN(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C(C)C)CC(=O)O.
What is the InChIKey of 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid?
The InChIKey is MSCRXPSOMLBKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-21(2)31(20-26(33)34)15-17-35-18-16-32(22(3)4)25-19-29-27(23-11-7-5-8-12-23)28(30-25)24-13-9-6-10-14-24/h5-14,19,21-22H,15-18,20H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid?
2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid has a molecular weight of 476.62 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 134217170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).